2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

C28H50N6O13 — CID 161264182

About 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (PubChem CID 161264182) has the molecular formula C28H50N6O13 and a molecular weight of 678.74 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• PubChem CID: 161264182
• Molecular Formula: C28H50N6O13
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.34
• IUPAC Name: 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• SMILES: NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)C3(O)CC3N)C[C@@H]2N)O1
• InChI: InChI=1S/C28H50N6O13/c29-6-10-1-2-11(31)25(42-10)45-22-12(32)3-9(4-16(36)28(41)5-15(28)33)18(37)24(22)47-27-21(40)23(14(8-35)44-27)46-26-17(34)20(39)19(38)13(7-30)43-26/h1,9,11-15,17-27,35,37-41H,2-8,29-34H2/t9-,11+,12-,13-,14+,15?,17+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28?/m0/s1
• InChIKey: SYCHKCICRMFVTN-SADKVBTQSA-N
• XLogP: -7.00
• TPSA: 349.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	-7.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (CID 161264182) is 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

What is the SMILES notation for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The canonical SMILES for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)C3(O)CC3N)C[C@@H]2N)O1.

What is the InChIKey of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The InChIKey is SYCHKCICRMFVTN-SADKVBTQSA-N. The full InChI is InChI=1S/C28H50N6O13/c29-6-10-1-2-11(31)25(42-10)45-22-12(32)3-9(4-16(36)28(41)5-15(28)33)18(37)24(22)47-27-21(40)23(14(8-35)44-27)46-26-17(34)20(39)19(38)13(7-30)43-26/h1,9,11-15,17-27,35,37-41H,2-8,29-34H2/t9-,11+,12-,13-,14+,15?,17+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28?/m0/s1.

What are the key properties of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone has a molecular weight of 678.74 g/mol, XLogP of -7.00, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is sourced from PubChem (CID 161264182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).